
 CHEMBL404769

474477  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL404769

>  <PubChem CID>
44376418

>  <Formula>
C148H240N42O43S

>  <Molecular Weight>
3327.859000

>  <IUPAC Name>


>  <XlogP>
-13.7

>  <Hydrogen Bond Donors>
48

>  <Hydrogen Bond Acceptors>
49

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC3CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC3=O)CCCCN)CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC[C@@H](C)[C@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(=O)N)C(=O)N[C@H](CO)C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC3=O)CCCCN)CC(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](CCSC)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C148H240N42O43S/c1-18-76(11)116(188-122(209)80(15)165-133(220)103(66-113(202)203)176-121(208)78(13)164-123(210)87(151)62-83-38-42-85(195)43-39-83)145(232)182-101(63-82-31-21-20-22-32-82)138(225)190-118(81(16)194)146(233)183-102(65-110(154)199)137(224)186-107(71-193)142(229)179-100(64-84-40-44-86(196)45-41-84)136(223)173-92(37-30-57-162-148(158)159)126(213)171-91(34-24-27-54-150)132(219)187-115(75(9)10)143(230)181-97(59-72(3)4)124(211)163-68-112(201)167-93(46-49-108(152)197)128(215)178-99(61-74(7)8)135(222)185-105(69-191)140(227)166-79(14)120(207)169-95-48-51-111(200)160-55-28-25-35-90(172-134(221)98(60-73(5)6)177-127(214)89(170-129(95)216)33-23-26-53-149)125(212)174-94(47-50-109(153)198)130(217)180-104(67-114(204)205)139(226)189-117(77(12)19-2)144(231)175-96(52-58-234-17)131(218)184-106(70-192)141(228)168-88(119(155)206)36-29-56-161-147(156)157/h20-22,31-32,38-45,72-81,87-107,115-118,191-196H,18-19,23-30,33-37,46-71,149-151H2,1-17H3,(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,206)(H,160,200)(H,163,211)(H,164,210)(H,165,220)(H,166,227)(H,167,201)(H,168,228)(H,169,207)(H,170,216)(H,171,213)(H,172,221)(H,173,223)(H,174,212)(H,175,231)(H,176,208)(H,177,214)(H,178,215)(H,179,229)(H,180,217)(H,181,230)(H,182,232)(H,183,233)(H,184,218)(H,185,222)(H,186,224)(H,187,219)(H,188,209)(H,189,226)(H,190,225)(H,202,203)(H,204,205)(H4,156,157,161)(H4,158,159,162)/t76-,77-,78-,79+,80-,81+,87-,88-,89-,90+,91-,92-,93+,94-,95-,96-,97-,98+,99+,100-,101-,102-,103-,104-,105+,106-,107-,115-,116-,117-,118-/m1/s1

>  <InChI Key>
HPTROOLCQJAISU-CGEMJBIWSA-N

